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Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals.
Reilly AM, Tkatchenko A. Reilly AM, et al. Among authors: tkatchenko a. J Chem Phys. 2013 Jul 14;139(2):024705. doi: 10.1063/1.4812819. J Chem Phys. 2013. PMID: 23862957
Here we expand on our recent study of the importance of many-body van der Waals interactions in molecular crystals [A. M. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013)], with a larger database of 23 molecular crystals. ...When the vibra …
Here we expand on our recent study of the importance of many-body van der Waals interactions in molecular crystals [A. M. Reilly and …
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. Santra B, et al. Among authors: tkatchenko a. J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481. J Chem Phys. 2013. PMID: 24160528
Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. Consistent with our previous study [B. Santra, J. Klimes, D. Alfe, A. Tkatchenko, B. Slater, A …
Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six pro …
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.
Carrasco J, Liu W, Michaelides A, Tkatchenko A. Carrasco J, et al. Among authors: tkatchenko a. J Chem Phys. 2014 Feb 28;140(8):084704. doi: 10.1063/1.4866175. J Chem Phys. 2014. PMID: 24588188 Free article.
Among these newly developed vdW-inclusive methods, interatomic vdW approaches that account for the nonlocal screening within the bulk [V. G. Ruiz, W. Liu, E. Zojer, M. Scheffler, and A. Tkatchenko, Phys. Rev. Lett. 108, 146103 (2012)] and improved nonlocal functiona …
Among these newly developed vdW-inclusive methods, interatomic vdW approaches that account for the nonlocal screening within the bulk [V. G. …
Many-body dispersion effects in the binding of adsorbates on metal surfaces.
Maurer RJ, Ruiz VG, Tkatchenko A. Maurer RJ, et al. Among authors: tkatchenko a. J Chem Phys. 2015 Sep 14;143(10):102808. doi: 10.1063/1.4922688. J Chem Phys. 2015. PMID: 26374001 Free article.
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. ...We briefly review the MBD method and highlight its similarities to quantum-chemical a …
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a …
193 results